Mathieu Reymond

Mathieu Reymond, Conor F. Hayes, Lander Willem et al.

Infectious disease outbreaks can have a disruptive impact on public health and societal processes. As decision making in the context of epidemic mitigation is hard, reinforcement learning provides a methodology to automatically learn prevention strategies in combination with complex epidemic models. Current research focuses on optimizing policies w.r.t. a single objective, such as the pathogen's attack rate. However, as the mitigation of epidemics involves distinct, and possibly conflicting criteria (i.a., prevalence, mortality, morbidity, cost), a multi-objective approach is warranted to learn balanced policies. To lift this decision-making process to real-world epidemic models, we apply deep multi-objective reinforcement learning and build upon a state-of-the-art algorithm, Pareto Conditioned Networks (PCN), to learn a set of solutions that approximates the Pareto front of the decision problem. We consider the first wave of the Belgian COVID-19 epidemic, which was mitigated by a lockdown, and study different deconfinement strategies, aiming to minimize both COVID-19 cases (i.e., infections and hospitalizations) and the societal burden that is induced by the applied mitigation measures. We contribute a multi-objective Markov decision process that encapsulates the stochastic compartment model that was used to inform policy makers during the COVID-19 epidemic. As these social mitigation measures are implemented in a continuous action space that modulates the contact matrix of the age-structured epidemic model, we extend PCN to this setting. We evaluate the solution returned by PCN, and observe that it correctly learns to reduce the social burden whenever the hospitalization rates are sufficiently low. In this work, we thus show that multi-objective reinforcement learning is attainable in complex epidemiological models and provides essential insights to balance complex mitigation policies.

Conor F. Hayes, Mathieu Reymond, Diederik M. Roijers et al.

In many risk-aware and multi-objective reinforcement learning settings, the utility of the user is derived from a single execution of a policy. In these settings, making decisions based on the average future returns is not suitable. For example, in a medical setting a patient may only have one opportunity to treat their illness. Making decisions using just the expected future returns -- known in reinforcement learning as the value -- cannot account for the potential range of adverse or positive outcomes a decision may have. Therefore, we should use the distribution over expected future returns differently to represent the critical information that the agent requires at decision time by taking both the future and accrued returns into consideration. In this paper, we propose two novel Monte Carlo tree search algorithms. Firstly, we present a Monte Carlo tree search algorithm that can compute policies for nonlinear utility functions (NLU-MCTS) by optimising the utility of the different possible returns attainable from individual policy executions, resulting in good policies for both risk-aware and multi-objective settings. Secondly, we propose a distributional Monte Carlo tree search algorithm (DMCTS) which extends NLU-MCTS. DMCTS computes an approximate posterior distribution over the utility of the returns, and utilises Thompson sampling during planning to compute policies in risk-aware and multi-objective settings. Both algorithms outperform the state-of-the-art in multi-objective reinforcement learning for the expected utility of the returns.

Mathieu Reymond, Eugenio Bargiacchi, Ann Nowé

In multi-objective optimization, learning all the policies that reach Pareto-efficient solutions is an expensive process. The set of optimal policies can grow exponentially with the number of objectives, and recovering all solutions requires an exhaustive exploration of the entire state space. We propose Pareto Conditioned Networks (PCN), a method that uses a single neural network to encompass all non-dominated policies. PCN associates every past transition with its episode's return. It trains the network such that, when conditioned on this same return, it should reenact said transition. In doing so we transform the optimization problem into a classification problem. We recover a concrete policy by conditioning the network on the desired Pareto-efficient solution. Our method is stable as it learns in a supervised fashion, thus avoiding moving target issues. Moreover, by using a single network, PCN scales efficiently with the number of objectives. Finally, it makes minimal assumptions on the shape of the Pareto front, which makes it suitable to a wider range of problems than previous state-of-the-art multi-objective reinforcement learning algorithms.

Maksim Kuznetsov, Zulfat Miftahutdinov, Rim Shayakhmetov et al.

General-purpose large language models (LLMs) that rely on in-context learning do not reliably deliver the scientific understanding and performance required for drug discovery tasks. Simply increasing model size or introducing reasoning tokens does not yield significant performance gains. To address this gap, we introduce the MMAI Gym for Science, a one-stop shop molecular data formats and modalities as well as task-specific reasoning, training, and benchmarking recipes designed to teach foundation models the 'language of molecules' in order to solve practical drug discovery problems. We use MMAI Gym to train an efficient Liquid Foundation Model (LFM) for these applications, demonstrating that smaller, purpose-trained foundation models can outperform substantially larger general-purpose or specialist models on molecular benchmarks. Across essential drug discovery tasks - including molecular optimization, ADMET property prediction, retrosynthesis, drug-target activity prediction, and functional group reasoning - the resulting model achieves near specialist-level performance and, in the majority of settings, surpasses larger models, while remaining more efficient and broadly applicable in the domain.

Nilaksh, Antoine Clavaud, Mathieu Reymond et al.

In streaming Reinforcement Learning (RL), transitions are observed and discarded immediately after a single update. While this minimizes resource usage for on-device applications, it makes agents notoriously sample-inefficient, since value-based losses alone struggle to extract meaningful representations from transient data. We propose extending Self-Predictive Representations (SPR) to the streaming pipeline to maximize the utility of every observed frame. However, due to the highly correlated samples induced by the streaming regime, naively applying this auxiliary loss results in training instabilities. Thus, we introduce orthogonal gradient updates relative to the momentum target and resolve gradient conflicts arising from streaming-specific optimizers. Validated across the Atari, MinAtar, and Octax suites, our approach systematically outperforms existing streaming baselines. Latent-space analysis, including t-SNE visualizations and effective-rank measurements, confirms that our method learns significantly richer representations, bridging the performance gap caused by the absence of a replay buffer, while remaining efficient enough to train on just a few CPU cores.

Arjun V Sudhakar, Hadi Nekoei, Mathieu Reymond et al.

Traditional multi-agent reinforcement learning (MARL) systems can develop cooperative strategies through repeated interactions. However, these systems are unable to perform well on any other setting than the one they have been trained on, and struggle to successfully cooperate with unfamiliar collaborators. This is particularly visible in the Hanabi benchmark, a popular 2-to-5 player cooperative card-game which requires complex reasoning and precise assistance to other agents. Current MARL agents for Hanabi can only learn one specific game-setting (e.g., 2-player games), and play with the same algorithmic agents. This is in stark contrast to humans, who can quickly adjust their strategies to work with unfamiliar partners or situations. In this paper, we introduce Recurrent Replay Relevance Distributed DQN (R3D2), a generalist agent for Hanabi, designed to overcome these limitations. We reformulate the task using text, as language has been shown to improve transfer. We then propose a distributed MARL algorithm that copes with the resulting dynamic observation- and action-space. In doing so, our agent is the first that can play all game settings concurrently, and extend strategies learned from one setting to other ones. As a consequence, our agent also demonstrates the ability to collaborate with different algorithmic agents -- agents that are themselves unable to do so. The implementation code is available at: $\href{https://github.com/chandar-lab/R3D2-A-Generalist-Hanabi-Agent}{R3D2-A-Generalist-Hanabi-Agent}$

Hadi Nekoei, Aman Jaiswal, Patrice Bechard et al.

Large language model (LLM) agents perform well in sequential decision-making tasks, but improving them on unfamiliar domains often requires costly online interactions or fine-tuning on large expert datasets. These strategies are impractical for closed-source models and expensive for open-source ones, with risks of catastrophic forgetting. Offline trajectories offer reusable knowledge, yet demonstration-based methods struggle because raw traces are long, noisy, and tied to specific tasks. We present Just-in-time Episodic Feedback Hinter (JEF Hinter), an agentic system that distills offline traces into compact, context-aware hints. A zooming mechanism highlights decisive steps in long trajectories, capturing both strategies and pitfalls. Unlike prior methods, JEF Hinter leverages both successful and failed trajectories, extracting guidance even when only failure data is available, while supporting parallelized hint generation and benchmark-independent prompting. At inference, a retriever selects relevant hints for the current state, providing targeted guidance with transparency and traceability. Experiments on MiniWoB++, WorkArena-L1, and WebArena-Lite show that JEF Hinter consistently outperforms strong baselines, including human- and document-based hints.

Prashant Govindarajan, Mathieu Reymond, Antoine Clavaud et al.

In silico design and optimization of new materials primarily relies on high-accuracy atomic simulators that perform density functional theory (DFT) calculations. While recent works showcase the strong potential of machine learning to accelerate the material design process, they mostly consist of generative approaches that do not use direct DFT signals as feedback to improve training and generation mainly due to DFT's high computational cost. To aid the adoption of direct DFT signals in the materials design loop through online reinforcement learning (RL), we propose CrystalGym, an open-source RL environment for crystalline material discovery. Using CrystalGym, we benchmark common value- and policy-based reinforcement learning algorithms for designing various crystals conditioned on target properties. Concretely, we optimize for challenging properties like the band gap, bulk modulus, and density, which are directly calculated from DFT in the environment. While none of the algorithms we benchmark solve all CrystalGym tasks, our extensive experiments and ablations show different sample efficiencies and ease of convergence to optimality for different algorithms and environment settings. Additionally, we include a case study on the scope of fine-tuning large language models with reinforcement learning for improving DFT-based rewards. Our goal is for CrystalGym to serve as a test bed for reinforcement learning researchers and material scientists to address these real-world design problems with practical applications. We therefore introduce a novel class of challenges for reinforcement learning methods dealing with time-consuming reward signals, paving the way for future interdisciplinary research for machine learning motivated by real-world applications.

Prasanna Parthasarathi, Mathieu Reymond, Boxing Chen et al. · mila

Large language models (LLMs) are increasingly deployed for tasks requiring complex reasoning, prompting significant interest in improving their reasoning abilities through post-training. Especially RL based methods using verifiable reward, like the state-of-the-art GRPO, have shown to tremendously improve reasoning behaviors when applied as post-training methods. However, the lack of an explicit reward or critic model limits GRPO's ability to assign fine-grained credit across token sequences. In this work, we present GRPO-$λ$, a novel extension to GRPO that enhances credit assignment in RL finetuning of LLMs for complex reasoning tasks. We approximate learning from $λ$-return with a reformulation of eligibility traces using token-level log-probabilities applied after each sequence generation, and a novel critic-free approximation of the temporal-difference error. We introduce a few variations for the weighting of the $λ$-return, and their applications to the eligibility-trace, where all the variations provide significant gains over GRPO. We compare GRPO-$λ$ against GRPO by training models from 1.5B to 7B parameters on $4$ different math reasoning datasets. The training plots demonstrate 30-40% improved performance during RL training on both LLaMA-3.1 and Qwen-2.5 architectures. Finally, we show that with GRPO-$λ$, the resulting average performance on AIME24, Math500, OlympiadMath, MinervaMath, and AMC improves over GRPO by over $3$ points and a $4.5$ points improvement on the 7B model.

Willem Röpke, Mathieu Reymond, Patrick Mannion et al.

An important challenge in multi-objective reinforcement learning is obtaining a Pareto front of policies to attain optimal performance under different preferences. We introduce Iterated Pareto Referent Optimisation (IPRO), which decomposes finding the Pareto front into a sequence of constrained single-objective problems. This enables us to guarantee convergence while providing an upper bound on the distance to undiscovered Pareto optimal solutions at each step. We evaluate IPRO using utility-based metrics and its hypervolume and find that it matches or outperforms methods that require additional assumptions. By leveraging problem-specific single-objective solvers, our approach also holds promise for applications beyond multi-objective reinforcement learning, such as planning and pathfinding.

Raphaël Avalos, Mathieu Reymond, Ann Nowé et al.

Many recent successful off-policy multi-agent reinforcement learning (MARL) algorithms for cooperative partially observable environments focus on finding factorized value functions, leading to convoluted network structures. Building on the structure of independent Q-learners, our LAN algorithm takes a radically different approach, leveraging a dueling architecture to learn for each agent a decentralized best-response policies via individual advantage functions. The learning is stabilized by a centralized critic whose primary objective is to reduce the moving target problem of the individual advantages. The critic, whose network's size is independent of the number of agents, is cast aside after learning. Evaluation on the StarCraft II multi-agent challenge benchmark shows that LAN reaches state-of-the-art performance and is highly scalable with respect to the number of agents, opening up a promising alternative direction for MARL research.

Conor F. Hayes, Roxana Rădulescu, Eugenio Bargiacchi et al.

Real-world decision-making tasks are generally complex, requiring trade-offs between multiple, often conflicting, objectives. Despite this, the majority of research in reinforcement learning and decision-theoretic planning either assumes only a single objective, or that multiple objectives can be adequately handled via a simple linear combination. Such approaches may oversimplify the underlying problem and hence produce suboptimal results. This paper serves as a guide to the application of multi-objective methods to difficult problems, and is aimed at researchers who are already familiar with single-objective reinforcement learning and planning methods who wish to adopt a multi-objective perspective on their research, as well as practitioners who encounter multi-objective decision problems in practice. It identifies the factors that may influence the nature of the desired solution, and illustrates by example how these influence the design of multi-objective decision-making systems for complex problems.

Conor F. Hayes, Mathieu Reymond, Diederik M. Roijers et al.

In many risk-aware and multi-objective reinforcement learning settings, the utility of the user is derived from the single execution of a policy. In these settings, making decisions based on the average future returns is not suitable. For example, in a medical setting a patient may only have one opportunity to treat their illness. When making a decision, just the expected return -- known in reinforcement learning as the value -- cannot account for the potential range of adverse or positive outcomes a decision may have. Our key insight is that we should use the distribution over expected future returns differently to represent the critical information that the agent requires at decision time. In this paper, we propose Distributional Monte Carlo Tree Search, an algorithm that learns a posterior distribution over the utility of the different possible returns attainable from individual policy executions, resulting in good policies for both risk-aware and multi-objective settings. Moreover, our algorithm outperforms the state-of-the-art in multi-objective reinforcement learning for the expected utility of the returns.